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Related Concept Videos

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

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Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
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Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.1K
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.1K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.1K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.2K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
1.2K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.0K
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
1.0K
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

1.5K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
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High-throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional

Gabriel M Nascimento1, Elton Ogoshi1, Adalberto Fazzio1,2

  • 1Center for Natural and Human Sciences, Federal University of ABC, Santo Andre, SP, Brazil.

Scientific Data
|April 29, 2022
PubMed
Summary
This summary is machine-generated.

We created a database of 2D materials with spin splitting (SS) for spintronics. Our workflow integrates inverse design and Bayesian optimization for discovering new materials with ideal properties.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Materials Science

Background:

  • Spintronic devices require materials exhibiting spin splitting (SS).
  • Ab initio calculations are crucial for predicting material properties.
  • Two-dimensional (2D) materials offer unique properties for advanced applications.

Purpose of the Study:

  • To build a comprehensive database of ab initio calculated spin splitting in 2D materials.
  • To propose and demonstrate a workflow for materials design using inverse design and Bayesian optimization.
  • To identify 2D materials with specific spin splitting characteristics for spintronics.

Main Methods:

  • Utilizing density functional theory (DFT) for ab initio calculations.
  • Implementing an inverse design approach combined with Bayesian inference optimization.
  • Screening the C2DB database for 2D materials with spin splitting.

Main Results:

  • A database of 358 2D materials classified by spin splitting type at valence and/or conduction bands.
  • Identification of 2D materials with potential for spintronics applications.
  • Demonstration of a workflow for rationalized 2D material design.

Conclusions:

  • The developed workflow enables efficient materials discovery for spintronics.
  • The database serves as a valuable resource for researchers in the field.
  • The methodology is adaptable for designing materials with other desired properties.